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{
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"results": [
{
"id": "mp-1114668",
"created_at": "2022-09-04T14:40:20.238254Z",
"structure_string": "Rb2 Na1 Au1 Cl6\n1.0\n0.000000 5.276944 5.276944\n5.276944 0.000000 5.276944\n5.276944 5.276944 0.000000\nRb Na Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.761271 0.238729 0.238729 Cl\n0.238729 0.238729 0.761271 Cl\n0.238729 0.761271 0.761271 Cl\n0.238729 0.761271 0.238729 Cl\n0.761271 0.238729 0.761271 Cl\n0.761271 0.761271 0.238729 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Au-Cl-Na-Rb",
"density": 3.4105783224598585,
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"volume": 293.88502146434774,
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"formula_full": "Rb2 Na1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:53.158000Z",
"spacegroup": 225
},
{
"id": "mp-1183700",
"created_at": "2022-09-04T14:40:17.381407Z",
"structure_string": "Cr3 As1\n1.0\n-1.735721 1.735721 4.090650\n1.735721 -1.735721 4.090650\n1.735721 1.735721 -4.090650\nCr As\n3 1\ndirect\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
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"elements": [
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"density": 7.7782070776441685,
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"volume": 49.296053189012355,
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"formula_full": "Cr3 As1",
"formula_reduced": "Cr3As",
"formula_anonymous": "AB3",
"energy": -33.15855934,
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"updated_at": "2021-11-28T01:34:52.523000Z",
"spacegroup": 139
},
{
"id": "mp-1220245",
"created_at": "2022-09-04T14:39:28.783809Z",
"structure_string": "Nd2 Zn1 Sb4\n1.0\n4.382626 0.000000 0.000000\n0.000000 4.382626 0.000000\n0.000000 0.000000 10.250624\nNd Zn Sb\n2 1 4\ndirect\n0.500000 0.000000 0.753062 Nd\n0.000000 0.500000 0.246938 Nd\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.345349 Sb\n0.000000 0.500000 0.654651 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 7,
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"elements": [
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"Zn",
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],
"chemical_system": "Nd-Sb-Zn",
"density": 7.092369730391052,
"density_atomic": 0.035553217910578826,
"volume": 196.88794464697827,
"volume_molar": 16.938384523017024,
"formula_full": "Nd2 Zn1 Sb4",
"formula_reduced": "Nd2ZnSb4",
"formula_anonymous": "AB2C4",
"energy": -33.15815817,
"energy_per_atom": -4.736879738571429,
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"band_gap": 0.0,
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"total_magnetization": 0.0009473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.274000Z",
"spacegroup": 115
},
{
"id": "mp-1114108",
"created_at": "2022-09-04T14:43:05.253740Z",
"structure_string": "Rb3 Bi1 Br6\n1.0\n0.000000 6.122086 6.122086\n6.122086 0.000000 6.122086\n6.122086 6.122086 0.000000\nRb Bi Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.765814 0.234186 0.234186 Br\n0.234186 0.234186 0.765814 Br\n0.234186 0.765814 0.765814 Br\n0.234186 0.765814 0.234186 Br\n0.765814 0.234186 0.765814 Br\n0.765814 0.765814 0.234186 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Bi",
"Br"
],
"chemical_system": "Bi-Br-Rb",
"density": 3.418725990271993,
"density_atomic": 0.021790727320840416,
"volume": 458.9107950718152,
"volume_molar": 27.63625404205985,
"formula_full": "Rb3 Bi1 Br6",
"formula_reduced": "Rb3BiBr6",
"formula_anonymous": "AB3C6",
"energy": -33.1572028,
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"energy_uncorrected": -29.9532028,
"band_gap": 3.4159,
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"updated_at": "2021-11-28T01:36:13.005000Z",
"spacegroup": 225
},
{
"id": "mp-1077510",
"created_at": "2022-09-04T14:42:38.395542Z",
"structure_string": "Pr2 Si2 Ge2\n1.0\n-2.068777 2.116571 7.727387\n2.068777 -2.116571 7.727387\n2.068777 2.116571 -7.727387\nPr Si Ge\n2 2 2\ndirect\n0.380932 0.630932 0.750000 Pr\n0.619068 0.369068 0.250000 Pr\n0.961774 0.211774 0.750000 Si\n0.038226 0.788226 0.250000 Si\n0.797910 0.047910 0.750000 Ge\n0.202090 0.952090 0.250000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ge"
],
"chemical_system": "Ge-Pr-Si",
"density": 5.929204557559938,
"density_atomic": 0.04433146418792149,
"volume": 135.3440521288885,
"volume_molar": 13.584348882482404,
"formula_full": "Pr2 Si2 Ge2",
"formula_reduced": "PrSiGe",
"formula_anonymous": "ABC",
"energy": -33.15603466,
"energy_per_atom": -5.5260057766666675,
"energy_above_hull": null,
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"total_magnetization": 0.0003994,
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"updated_at": "2021-11-28T01:35:48.041000Z",
"spacegroup": 74
},
{
"id": "mp-1215558",
"created_at": "2022-09-04T14:40:13.672456Z",
"structure_string": "Zn1 Ag2 Ge1 S4\n1.0\n-2.899352 2.899352 5.262471\n2.899352 -2.899352 5.262471\n2.899352 2.899352 -5.262471\nZn Ag Ge S\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n0.088478 0.116318 0.450017 S\n0.666301 0.638461 0.549983 S\n0.883682 0.333699 0.972160 S\n0.361539 0.911522 0.027840 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ge-S-Zn",
"density": 4.523613005903234,
"density_atomic": 0.045210404289272636,
"volume": 176.95041939490488,
"volume_molar": 13.32025416421439,
"formula_full": "Zn1 Ag2 Ge1 S4",
"formula_reduced": "ZnAg2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -33.15516237,
"energy_per_atom": -4.14439529625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -31.14316237,
"band_gap": 0.9342,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.947000Z",
"spacegroup": 82
},
{
"id": "mp-1216608",
"created_at": "2022-09-04T14:39:32.134762Z",
"structure_string": "Tl5 Br1 Cl4\n1.0\n2.783535 -13.899055 0.000000\n2.783535 13.899055 0.000000\n0.000000 0.000000 3.936418\nTl Br Cl\n5 1 4\ndirect\n0.799990 0.200010 0.000000 Tl\n0.398100 0.601900 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.601900 0.398100 0.000000 Tl\n0.200010 0.799990 0.000000 Tl\n0.500000 0.500000 0.500000 Br\n0.100422 0.899578 0.500000 Cl\n0.700317 0.299683 0.500000 Cl\n0.299683 0.700317 0.500000 Cl\n0.899578 0.100422 0.500000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tl",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Tl",
"density": 6.7799734908741565,
"density_atomic": 0.0328312059432531,
"volume": 304.5882632908593,
"volume_molar": 18.342733953814957,
"formula_full": "Tl5 Br1 Cl4",
"formula_reduced": "Tl5BrCl4",
"formula_anonymous": "AB4C5",
"energy": -33.15488655,
"energy_per_atom": -3.3154886550000002,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.399000Z",
"spacegroup": 65
},
{
"id": "mp-1207192",
"created_at": "2022-09-04T14:47:27.849521Z",
"structure_string": "Nd2 H2 Se2\n1.0\n2.007696 -3.477432 0.000000\n2.007696 3.477432 0.000000\n0.000000 0.000000 8.009414\nNd H Se\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"H",
"Se"
],
"chemical_system": "H-Nd-Se",
"density": 6.658043332670056,
"density_atomic": 0.0536492817616045,
"volume": 111.83747112704229,
"volume_molar": 11.225016556158076,
"formula_full": "Nd2 H2 Se2",
"formula_reduced": "NdHSe",
"formula_anonymous": "ABC",
"energy": -33.15467332,
"energy_per_atom": -5.525778886666667,
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"updated_at": "2021-11-28T01:38:08.209000Z",
"spacegroup": 194
},
{
"id": "mp-1074770",
"created_at": "2022-09-04T14:41:50.920109Z",
"structure_string": "Mg8 Si4\n1.0\n5.131892 0.000000 0.000000\n-2.116637 6.679980 0.000000\n-2.377737 -2.571111 6.918924\nMg Si\n8 4\ndirect\n0.619191 0.283487 0.795324 Mg\n0.167881 0.523506 0.750621 Mg\n0.920834 0.030750 0.577646 Mg\n0.315943 0.048143 0.328692 Mg\n0.603895 0.550974 0.461873 Mg\n0.265591 0.307290 0.042216 Mg\n0.891365 0.276383 0.282937 Mg\n0.842098 0.807478 0.900736 Mg\n0.580748 0.774730 0.172279 Si\n0.422288 0.967508 0.945346 Si\n0.324359 0.812385 0.577791 Si\n0.046388 0.617836 0.164650 Si\n",
"nsites": 12,
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"elements": [
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"volume": 237.18719029429494,
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"formula_full": "Mg8 Si4",
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"spacegroup": 1
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{
"id": "mp-7583",
"created_at": "2022-09-04T14:45:22.684725Z",
"structure_string": "Si2 S4\n1.0\n-2.825233 2.825233 4.351776\n2.825233 -2.825233 4.351776\n2.825233 2.825233 -4.351776\nSi S\n2 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.375000 0.338282 0.463282 S\n0.661718 0.125000 0.036718 S\n0.088282 0.625000 0.963282 S\n0.875000 0.911718 0.536718 S\n",
"nsites": 6,
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"density": 2.204184549001174,
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"volume": 138.94248588707507,
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"formula_full": "Si2 S4",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:36:57.196000Z",
"spacegroup": 122
},
{
"id": "mp-1209715",
"created_at": "2022-09-04T14:44:58.171684Z",
"structure_string": "Pr2 Fe1 As2 O1\n1.0\n3.320278 0.000000 0.000000\n0.000000 3.320278 0.000000\n0.000000 0.000000 15.439491\nPr Fe As O\n2 1 2 1\ndirect\n0.500000 0.500000 0.637656 Pr\n0.500000 0.500000 0.362344 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.159965 As\n0.500000 0.500000 0.840035 As\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
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"elements": [
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"O"
],
"chemical_system": "As-Fe-O-Pr",
"density": 4.912122620229099,
"density_atomic": 0.035250832350267366,
"volume": 170.20874685685234,
"volume_molar": 17.083683869252873,
"formula_full": "Pr2 Fe1 As2 O1",
"formula_reduced": "Pr2FeAs2O",
"formula_anonymous": "ABC2D2",
"energy": -33.15184758,
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"updated_at": "2021-11-28T01:36:50.624000Z",
"spacegroup": 123
},
{
"id": "mp-1222134",
"created_at": "2022-09-04T14:40:42.614671Z",
"structure_string": "Mg4 Se3 S1\n1.0\n13.746058 -2.096119 0.000000\n13.746058 2.096119 0.000000\n13.426424 0.000000 3.616487\nMg Se S\n4 3 1\ndirect\n0.001996 0.001996 0.001996 Mg\n0.250251 0.250251 0.250251 Mg\n0.499754 0.499754 0.499754 Mg\n0.747878 0.747878 0.747878 Mg\n0.938568 0.938568 0.938568 Se\n0.187533 0.187533 0.187533 Se\n0.436706 0.436706 0.436706 Se\n0.687314 0.687314 0.687314 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-S-Se",
"density": 2.9175272200898186,
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"volume": 208.40638028490108,
"volume_molar": 15.68815696697204,
"formula_full": "Mg4 Se3 S1",
"formula_reduced": "Mg4Se3S",
"formula_anonymous": "AB3C4",
"energy": -33.15125729,
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"updated_at": "2021-11-28T01:35:08.212000Z",
"spacegroup": 160
}
]
}